5842
  -OEChem-05092401532D

 27 27  0     0  0  0  0  0  0999 V2000
    2.2680    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750    0.6685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750    1.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    2.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    3.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5842

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
315

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQAAAADgCBgAABAALAAACIACFSEAAAAAAgAAAIAAEAAAiAABoIwQAEAAAIhSIAAAAAAAALAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,5-diallylhexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,5-diallylbarbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
FDQGNLOWMMVRQL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1

> <PUBCHEM_EXACT_MASS>
208.08479225

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
208.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCC1(C(=O)NC(=O)NC1=O)CC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCC1(C(=O)NC(=O)NC1=O)CC=C

> <PUBCHEM_CACTVS_TPSA>
75.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.08479225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$